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{
"id": "mp-1247129",
"created_at": "2022-09-04T14:48:11.375287Z",
"structure_string": "Zr6 Si12 N22\n1.0\n9.865410 0.000000 0.000000\n0.000000 9.865410 0.000000\n0.000000 0.000000 4.852729\nZr Si N\n6 12 22\ndirect\n0.313103 0.813103 0.962696 Zr\n0.686897 0.186897 0.962696 Zr\n0.186897 0.313103 0.962696 Zr\n0.813103 0.686897 0.962696 Zr\n0.500000 0.500000 0.980628 Zr\n0.000000 0.000000 0.980628 Zr\n0.415101 0.299442 0.529595 Si\n0.584899 0.700558 0.529595 Si\n0.084899 0.799442 0.529595 Si\n0.915101 0.200558 0.529595 Si\n0.299442 0.584899 0.529595 Si\n0.700558 0.415101 0.529595 Si\n0.799442 0.915101 0.529595 Si\n0.200558 0.084899 0.529595 Si\n0.879954 0.379954 0.040517 Si\n0.120046 0.620046 0.040517 Si\n0.620046 0.879954 0.040517 Si\n0.379954 0.120046 0.040517 Si\n0.318569 0.427893 0.674816 N\n0.681431 0.572107 0.674816 N\n0.181431 0.927893 0.674816 N\n0.818569 0.072107 0.674816 N\n0.427893 0.681431 0.674816 N\n0.572107 0.318569 0.674816 N\n0.927893 0.818569 0.674816 N\n0.072107 0.181431 0.674816 N\n0.416398 0.281760 0.175234 N\n0.583602 0.718240 0.175234 N\n0.083602 0.781760 0.175234 N\n0.916398 0.218240 0.175234 N\n0.281760 0.583602 0.175234 N\n0.718240 0.416398 0.175234 N\n0.781760 0.916398 0.175234 N\n0.218240 0.083602 0.175234 N\n0.838300 0.338300 0.698365 N\n0.161700 0.661700 0.698365 N\n0.661700 0.838300 0.698365 N\n0.338300 0.161700 0.698365 N\n0.500000 0.000000 0.066173 N\n0.000000 0.500000 0.066173 N\n",
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{
"id": "mp-759839",
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"structure_string": "Li2 V1 F6\n1.0\n2.904467 -5.030684 0.000000\n2.904467 5.030684 0.000000\n0.000000 0.000000 4.873559\nLi V F\n2 1 6\ndirect\n0.333333 0.666667 0.712036 Li\n0.666667 0.333333 0.287964 Li\n0.000000 0.000000 0.000000 V\n0.154462 0.845538 0.778010 F\n0.845538 0.691077 0.221990 F\n0.308923 0.154462 0.221990 F\n0.691077 0.845538 0.778010 F\n0.154462 0.308923 0.778010 F\n0.845538 0.154462 0.221990 F\n",
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],
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"volume": 142.41958252269524,
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"formula_full": "Li2 V1 F6",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -52.04898965,
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"spacegroup": 164
},
{
"id": "mp-568220",
"created_at": "2022-09-04T14:47:58.615723Z",
"structure_string": "Nb24 Te96\n1.0\n13.251043 0.000000 0.000000\n0.000000 13.251043 0.000000\n0.000000 0.000000 20.981750\nNb Te\n24 96\ndirect\n0.000000 0.500000 0.929898 Nb\n0.000000 0.000000 0.250000 Nb\n0.500000 0.500000 0.402932 Nb\n0.000000 0.500000 0.236059 Nb\n0.500000 0.000000 0.418280 Nb\n0.500000 0.000000 0.263941 Nb\n0.500000 0.500000 0.902932 Nb\n0.000000 0.500000 0.581720 Nb\n0.000000 0.000000 0.402932 Nb\n0.000000 0.000000 0.902932 Nb\n0.500000 0.000000 0.070102 Nb\n0.500000 0.000000 0.570102 Nb\n0.500000 0.500000 0.597068 Nb\n0.000000 0.500000 0.429898 Nb\n0.500000 0.000000 0.763941 Nb\n0.500000 0.500000 0.250000 Nb\n0.500000 0.500000 0.750000 Nb\n0.000000 0.000000 0.597068 Nb\n0.000000 0.500000 0.081720 Nb\n0.500000 0.000000 0.918280 Nb\n0.000000 0.000000 0.750000 Nb\n0.500000 0.500000 0.097068 Nb\n0.000000 0.000000 0.097068 Nb\n0.000000 0.500000 0.736059 Nb\n0.437815 0.152994 0.167669 Te\n0.059320 0.844681 0.500468 Te\n0.344681 0.440680 0.500468 Te\n0.844681 0.059320 0.999532 Te\n0.576275 0.336379 0.830140 Te\n0.152994 0.562185 0.832331 Te\n0.923725 0.836379 0.669860 Te\n0.078183 0.337218 0.502884 Te\n0.423725 0.336379 0.330140 Te\n0.573417 0.336164 0.169195 Te\n0.655319 0.559320 0.500468 Te\n0.652994 0.062185 0.167669 Te\n0.423725 0.663621 0.830140 Te\n0.437815 0.847006 0.667669 Te\n0.078183 0.662782 0.002884 Te\n0.336164 0.573417 0.330805 Te\n0.836164 0.073417 0.669195 Te\n0.059320 0.155319 0.000468 Te\n0.067868 0.666854 0.663515 Te\n0.333146 0.932132 0.836485 Te\n0.152994 0.437815 0.332331 Te\n0.663621 0.576275 0.169860 Te\n0.347006 0.062185 0.667669 Te\n0.837218 0.578183 0.002884 Te\n0.562185 0.152994 0.667669 Te\n0.073417 0.836164 0.830805 Te\n0.062185 0.347006 0.832331 Te\n0.347006 0.937815 0.167669 Te\n0.336379 0.423725 0.169860 Te\n0.836379 0.076275 0.330140 Te\n0.421817 0.837218 0.997116 Te\n0.937815 0.652994 0.832331 Te\n0.663836 0.426583 0.330805 Te\n0.440680 0.655319 0.499532 Te\n0.926583 0.163836 0.830805 Te\n0.432132 0.166854 0.836485 Te\n0.166854 0.432132 0.663515 Te\n0.163836 0.926583 0.669195 Te\n0.163621 0.076275 0.830140 Te\n0.062185 0.652994 0.332331 Te\n0.844681 0.940680 0.499532 Te\n0.937815 0.347006 0.332331 Te\n0.923725 0.163621 0.169860 Te\n0.847006 0.437815 0.832331 Te\n0.336164 0.426583 0.830805 Te\n0.940680 0.155319 0.500468 Te\n0.067868 0.333146 0.163515 Te\n0.836379 0.923725 0.830140 Te\n0.155319 0.940680 0.999532 Te\n0.163621 0.923725 0.330140 Te\n0.426583 0.336164 0.669195 Te\n0.432132 0.833146 0.336485 Te\n0.336379 0.576275 0.669860 Te\n0.440680 0.344681 0.999532 Te\n0.652994 0.937815 0.667669 Te\n0.333146 0.067868 0.336485 Te\n0.833146 0.567868 0.663515 Te\n0.662782 0.078183 0.497116 Te\n0.337218 0.921817 0.497116 Te\n0.567868 0.833146 0.836485 Te\n0.662782 0.921817 0.997116 Te\n0.663836 0.573417 0.830805 Te\n0.162782 0.578183 0.502884 Te\n0.166854 0.567868 0.163515 Te\n0.666854 0.932132 0.336485 Te\n0.847006 0.562185 0.332331 Te\n0.663621 0.423725 0.669860 Te\n0.921817 0.662782 0.502884 Te\n0.567868 0.166854 0.336485 Te\n0.576275 0.663621 0.330140 Te\n0.578183 0.837218 0.497116 Te\n0.932132 0.333146 0.663515 Te\n0.559320 0.344681 0.499532 Te\n0.559320 0.655319 0.999532 Te\n0.833146 0.432132 0.163515 Te\n0.836164 0.926583 0.169195 Te\n0.421817 0.162782 0.497116 Te\n0.573417 0.663836 0.669195 Te\n0.666854 0.067868 0.836485 Te\n0.076275 0.163621 0.669860 Te\n0.155319 0.059320 0.499532 Te\n0.426583 0.663836 0.169195 Te\n0.562185 0.847006 0.167669 Te\n0.926583 0.836164 0.330805 Te\n0.932132 0.666854 0.163515 Te\n0.655319 0.440680 0.000468 Te\n0.162782 0.421817 0.002884 Te\n0.073417 0.163836 0.330805 Te\n0.837218 0.421817 0.502884 Te\n0.578183 0.162782 0.997116 Te\n0.337218 0.078183 0.997116 Te\n0.940680 0.844681 0.000468 Te\n0.076275 0.836379 0.169860 Te\n0.163836 0.073417 0.169195 Te\n0.344681 0.559320 0.000468 Te\n0.921817 0.337218 0.002884 Te\n",
"nsites": 120,
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],
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"density": 6.526140548132295,
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"volume": 3684.188432279101,
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"formula_full": "Nb24 Te96",
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"updated_at": "2021-11-28T01:38:26.565000Z",
"spacegroup": 130
},
{
"id": "mp-1190364",
"created_at": "2022-09-04T14:47:59.065549Z",
"structure_string": "Li8 Sn4 S12\n1.0\n5.583309 3.222965 0.000000\n-5.583309 3.222965 0.000000\n0.000000 2.145208 12.292318\nLi Sn S\n8 4 12\ndirect\n0.838866 0.670028 0.499569 Li\n0.329972 0.161134 0.000431 Li\n0.161134 0.329972 0.500431 Li\n0.670028 0.838866 0.999569 Li\n0.416947 0.583053 0.750000 Li\n0.583053 0.416947 0.250000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.083273 0.916727 0.750000 Sn\n0.916727 0.083273 0.250000 Sn\n0.749881 0.250119 0.750000 Sn\n0.250119 0.749881 0.250000 Sn\n0.970209 0.804245 0.129793 S\n0.195755 0.029791 0.370207 S\n0.029791 0.195755 0.870207 S\n0.804245 0.970209 0.629793 S\n0.108052 0.622931 0.629770 S\n0.377069 0.891948 0.870230 S\n0.891948 0.377069 0.370230 S\n0.622931 0.108052 0.129770 S\n0.724707 0.542327 0.872221 S\n0.457673 0.275293 0.627779 S\n0.275293 0.457673 0.127779 S\n0.542327 0.724707 0.372221 S\n",
"nsites": 24,
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"formula_full": "Li8 Sn4 S12",
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},
{
"id": "mp-1222536",
"created_at": "2022-09-04T14:48:01.619506Z",
"structure_string": "Li3 Mg5 Bi3 Pb1\n1.0\n15.734846 -2.446364 0.000000\n15.734846 2.446364 0.000000\n15.354499 0.000000 4.220122\nLi Mg Bi Pb\n3 5 3 1\ndirect\n0.375071 0.375071 0.375071 Li\n0.125143 0.125143 0.125143 Li\n0.875022 0.875022 0.875022 Li\n0.499523 0.499523 0.499523 Mg\n0.250445 0.250445 0.250445 Mg\n0.000055 0.000055 0.000055 Mg\n0.749803 0.749803 0.749803 Mg\n0.625557 0.625557 0.625557 Mg\n0.062521 0.062521 0.062521 Bi\n0.812593 0.812593 0.812593 Bi\n0.561916 0.561916 0.561916 Bi\n0.312351 0.312351 0.312351 Pb\n",
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},
{
"id": "mp-1234397",
"created_at": "2022-09-04T14:48:06.162345Z",
"structure_string": "Mg1 Ti1 Mn5 P6 O24\n1.0\n9.149412 0.118734 -0.117785\n4.424903 -7.431411 -0.009365\n4.622832 -2.406034 -7.168185\nMg Ti Mn P O\n1 1 5 6 24\ndirect\n0.365365 0.890900 0.881536 Mg\n0.529970 0.159937 0.154974 Ti\n0.964914 0.011374 0.980484 Mn\n0.112024 0.636322 0.655546 Mn\n0.505760 0.486957 0.498529 Mn\n0.738773 0.728951 0.738049 Mn\n0.934914 0.349542 0.367935 Mn\n0.229131 0.258798 0.553492 P\n0.242292 0.963674 0.260059 P\n0.236018 0.544041 0.976219 P\n0.728570 0.454639 0.054338 P\n0.728339 0.052273 0.752345 P\n0.734900 0.760972 0.437455 P\n0.075017 0.098482 0.366168 O\n0.067819 0.478347 0.109116 O\n0.063457 0.350366 0.502814 O\n0.195831 0.098629 0.746328 O\n0.401586 0.170139 0.398275 O\n0.284500 0.397864 0.559549 O\n0.207132 0.962788 0.110821 O\n0.293748 0.766262 0.402801 O\n0.571830 0.630412 0.989266 O\n0.298729 0.543812 0.776073 O\n0.735446 0.267901 0.062992 O\n0.564364 0.004949 0.798638 O\n0.409654 0.033676 0.167712 O\n0.193010 0.743250 0.972355 O\n0.712981 0.439859 0.239304 O\n0.399450 0.402404 0.042700 O\n0.730405 0.241896 0.585786 O\n0.729972 0.079032 0.913114 O\n0.736868 0.587112 0.427083 O\n0.569754 0.804503 0.619877 O\n0.733645 0.924091 0.252946 O\n0.895200 0.726423 0.482239 O\n0.897743 0.507095 0.878185 O\n0.895167 0.879824 0.706769 O\n",
"nsites": 37,
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"elements": [
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],
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"formula_full": "Mg1 Ti1 Mn5 P6 O24",
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},
{
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